1-Hydroxy-2-oxopomolic acid

CAT: 0926-SIA46637-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-SIA46637-01Size:5 mg

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CAS Number

217466-37-0

MDL Number

MFCD20260992

Smiles

CC1CCC2 (CCC3 (C (=CCC4C3 (CCC5C4 (C (C (=O) C (C5 (C) C) O) O) C) C) C2C1 (C) O) C) C (=O) O

Molecular Formula

C30H46O6

Molecular Weight

502.7 g/mol

Controlled

Chemical Information

1-Hydroxy-2-oxopomolic acid

(1R,2R,4aS,6aS,6bR,8aS,10R,12S,12aR,12bS,14bS)-1,10,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,7,8,8a,10,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid has been reported in Rhaphiolepis deflexa with data available.

CAS Number	217466-37-0
PubChem CID	10625284
IUPAC Name	(1R,2R,4aS,6aS,6aS,6bR,8aS,10R,12S,12aR,14bS)-1,10,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Molecular Formula	C30H46O6
Molecular Weight	502.7
XLogP	4.4
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	36
Formal Charge	0
Complexity	1030

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H](C(=O)[C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O

InChI

InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-19,21-23,32-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1

InChIKey

VBLIMTVKFVIDFU-PAZRJNPVSA-N

Chemical Structure

2D Structure

CAS: 217466-37-0

CID: 10625284

Formula: C30H46O6

MW: 502.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	502.7
XLogP3	4.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	502.32943918
Monoisotopic Mass	502.32943918
Topological Polar Surface Area	115 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	1030
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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1-Hydroxy-2-oxopomolic acid

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